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ENAMINE-ZINC03428553

 MMsINC code: MMs01436073
Type: Neutral
Formula: C22H27N3O5
SMILES:   O(CC)c1ccccc1C(=O)NCC(OC(C(=O)Nc1ccc(N(C)C)cc1)C)=O
InChI:   InChI=1/C22H27N3O5/c1-5-29-19-9-7-6-8-18(19)22(28)23-14-20(26)30-15(2)21(27)24-16-10-12-17(13-11-16)25(3)4/h6-13,15H,5,14H2,1-4H3,(H,23,28)(H,24,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.474 g/mol  logS: -4.56782  SlogP: 2.4515  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0225804  Sterimol/B1: 2.0988  Sterimol/B2: 3.05813  Sterimol/B3: 4.54469
  Sterimol/B4: 8.23255  Sterimol/L: 22.794 
 
 Surface and Volume Properties
  Accessible surface: 751.799  Positive charged surface: 525.04  Negative charged surface: 226.759  Volume: 399.875
  Hydrophobic surface: 591.989  Hydrophilic surface: 159.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.